N-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde

C34H43F3N2O5 — CID 159227372

IUPACN-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde
SMILESO=C(CCOCCc1ccccc1)N(CCCCCc1ccc(O)c2[nH]c(=O)ccc12)C1CCCCCC1.O=CC(F)(F)F
InChIInChI=1S/C32H42N2O4.C2HF3O/c35-29-18-16-26(28-17-19-30(36)33-32(28)29)13-7-4-10-22-34(27-14-8-1-2-9-15-27)31(37)21-24-38-23-20-25-11-5-3-6-12-25;3-2(4,5)1-6/h3,5-6,11-12,16-19,27,35H,1-2,4,7-10,13-15,20-24H2,(H,33,36);1H
InChIKeyKSLPGROBPXXBLK-UHFFFAOYSA-N
MW616.72 g/mol
LogP6.89
Rot. Bonds13

About N-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde

N-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde (PubChem CID 159227372) has the molecular formula C34H43F3N2O5 and a molecular weight of 616.72 g/mol. Its IUPAC name is N-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde
PubChem CID159227372
Molecular FormulaC34H43F3N2O5
Molecular Weight616.72 g/mol
Exact Mass616.31
IUPAC NameN-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde
SMILESO=C(CCOCCc1ccccc1)N(CCCCCc1ccc(O)c2[nH]c(=O)ccc12)C1CCCCCC1.O=CC(F)(F)F
InChIInChI=1S/C32H42N2O4.C2HF3O/c35-29-18-16-26(28-17-19-30(36)33-32(28)29)13-7-4-10-22-34(27-14-8-1-2-9-15-27)31(37)21-24-38-23-20-25-11-5-3-6-12-25;3-2(4,5)1-6/h3,5-6,11-12,16-19,27,35H,1-2,4,7-10,13-15,20-24H2,(H,33,36);1H
InChIKeyKSLPGROBPXXBLK-UHFFFAOYSA-N
XLogP6.89
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde (CID 159227372) is N-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde is O=C(CCOCCc1ccccc1)N(CCCCCc1ccc(O)c2[nH]c(=O)ccc12)C1CCCCCC1.O=CC(F)(F)F.
What is the InChIKey of N-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is KSLPGROBPXXBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O4.C2HF3O/c35-29-18-16-26(28-17-19-30(36)33-32(28)29)13-7-4-10-22-34(27-14-8-1-2-9-15-27)31(37)21-24-38-23-20-25-11-5-3-6-12-25;3-2(4,5)1-6/h3,5-6,11-12,16-19,27,35H,1-2,4,7-10,13-15,20-24H2,(H,33,36);1H.
What are the key properties of N-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde?
N-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 616.72 g/mol, XLogP of 6.89, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]-3-(2-phenylethoxy)propanamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159227372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).